3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 728383
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Nc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Nc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-24-17(13-25-11-9-20-14-25)22-23-18(24)15-6-5-10-26(12-15)19(27)21-16-7-3-2-4-8-16/h2-4,7-9,11,14-15H,5-6,10,12-13H2,1H3,(H,21,27)
• InChIKey: NIMHKVBAZNOMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
• 别名: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.420522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3955661
• LogD (pH = 7.4): 0.86032736
• Log P: 0.92103714
• 摩尔折射率: 105.3328 cm^3
• 极化性: 38.45596 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.36
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4